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Benchmark dataset and analysis artifacts for zsasa v0.12.1

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Zenodo2026-10-30 更新2026-11-05 收录
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Curated benchmark dataset and analysis artifacts for zsasa v0.12.1, a high-throughput solvent-accessible surface area (SASA) engine. This is revision 1 of the v0.12.1 archive; it supersedes the first v0.12.1 archive (10.5281/zenodo.23788710) and the zsasa v0.9.0 archive (revision 2, 10.5281/zenodo.23306698). Contents: results/: benchmark evidence database (DuckDB), summary tables, and figures workflows/afdb-dimers/: workflow files and per-model delta-SASA results for 623,242 AFDB/NVIDIA human dimer models investigations/: measurement records behind two findings, the SwissProt file-open latency and the FreeSASA PDB coordinate overflow scripts/, manifests/, config/, schemas/, datasets/: code, pinned tool versions, and inputs needed to reproduce the results Changes in the v0.12.1 archive: every zsasa benchmark was run again with zsasa 0.12.1. Comparators were measured again in the same session for validation, the E. coli, Human and Human mmCIF batches, SwissProt under the passive disk I/O policy, and MDTraj and mdsasa-bolt on two trajectories. The single-file comparators and mdsasa-bolt on 5vz0 keep their earlier rows. The summary tables and figures report the 0.12.1 runs; earlier runs remain in the database. Changes in revision 1: SwissProt under the default disk I/O policy was measured again with zsasa 0.12.1 and Lahuta, replacing the 0.9.0 session in the reports. The AFDB dimer delta-SASA workflows were run again with the zsasa v0.12.1 release under the default and the passive policy (workflows/afdb-dimers/v0.12.1/); the values differ from the earlier runs by about one part in a million because f32 totals are now accumulated in f64. See ARCHIVE.md and docs/v0.12.1-rerun.md for details. License: CC-BY-4.0. Software: https://github.com/N283T/zsasaBenchmarks: https://github.com/N283T/zsasa-benchmarks

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2026-10-30
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